benzo[f][2,1,3]benzothiadiazole-4,9-dione

C10H4N2O2S — CID 5257611

IUPACbenzo[f][2,1,3]benzothiadiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2nsnc21
InChIInChI=1S/C10H4N2O2S/c13-9-5-3-1-2-4-6(5)10(14)8-7(9)11-15-12-8/h1-4H
InChIKeyPNLMDYWSUOZQGN-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.31
Rot. Bonds

About benzo[f][2,1,3]benzothiadiazole-4,9-dione

benzo[f][2,1,3]benzothiadiazole-4,9-dione (PubChem CID 5257611) has the molecular formula C10H4N2O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is benzo[f][2,1,3]benzothiadiazole-4,9-dione.

Molecular Properties

Compound Namebenzo[f][2,1,3]benzothiadiazole-4,9-dione
PubChem CID5257611
Molecular FormulaC10H4N2O2S
Molecular Weight216.22 g/mol
Exact Mass216.00
IUPAC Namebenzo[f][2,1,3]benzothiadiazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2nsnc21
InChIInChI=1S/C10H4N2O2S/c13-9-5-3-1-2-4-6(5)10(14)8-7(9)11-15-12-8/h1-4H
InChIKeyPNLMDYWSUOZQGN-UHFFFAOYSA-N
XLogP1.31
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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lithium;anthracene-9,10-dione;hydride
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phenanthrene-9,10-dione
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anthracene-9,10-dione;propane
CID 162068050
anthracene-9,10-dione;platinum(2+);dichloride
CID 174702138
anthracene-9,10-dione;hydrate;hydrochloride
CID 177309925
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CID 118898551
CID 158261979
CID 158261979
sodium;fluoren-9-one;hydride
CID 174594472
benzo[g]phthalazine-5,10-dione
CID 54410966

Frequently Asked Questions

What is the IUPAC name of benzo[f][2,1,3]benzothiadiazole-4,9-dione?
The IUPAC name of benzo[f][2,1,3]benzothiadiazole-4,9-dione (CID 5257611) is benzo[f][2,1,3]benzothiadiazole-4,9-dione.
What is the SMILES notation for benzo[f][2,1,3]benzothiadiazole-4,9-dione?
The canonical SMILES for benzo[f][2,1,3]benzothiadiazole-4,9-dione is O=C1c2ccccc2C(=O)c2nsnc21.
What is the InChIKey of benzo[f][2,1,3]benzothiadiazole-4,9-dione?
The InChIKey is PNLMDYWSUOZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2O2S/c13-9-5-3-1-2-4-6(5)10(14)8-7(9)11-15-12-8/h1-4H.
What are the key properties of benzo[f][2,1,3]benzothiadiazole-4,9-dione?
benzo[f][2,1,3]benzothiadiazole-4,9-dione has a molecular weight of 216.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][2,1,3]benzothiadiazole-4,9-dione is sourced from PubChem (CID 5257611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).